[5-But-2-enoyloxy-4-hydroxy-6-methyl-2-[[6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-(2-methylbutanoyloxy)-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] 3-hydroxy-2-methylbutanoate
| Internal ID | f04ee37c-384f-47d5-ad94-29c5c92ea5fc |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [5-but-2-enoyloxy-4-hydroxy-6-methyl-2-[[6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-(2-methylbutanoyloxy)-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] 3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)OC(=O)C=CC)O)OC(=O)C(C)C(C)O)OC5C(C(C(OC5O1)C)O)O)CO)O)CO)O)OC(=O)C(C)CC |
| SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)OC(=O)C=CC)O)OC(=O)C(C)C(C)O)OC5C(C(C(OC5O1)C)O)O)CO)O)CO)O)OC(=O)C(C)CC |
| InChI | InChI=1S/C54H90O24/c1-9-12-18-22-32-23-19-16-14-13-15-17-20-24-36(59)73-47-43(74-49(65)27(4)11-3)38(61)33(25-55)70-53(47)76-44-39(62)34(26-56)71-54(77-45-40(63)37(60)30(7)67-51(45)69-32)48(44)78-52-46(75-50(66)28(5)29(6)57)41(64)42(31(8)68-52)72-35(58)21-10-2/h10,21,27-34,37-48,51-57,60-64H,9,11-20,22-26H2,1-8H3 |
| InChI Key | BNPHLFJALDKJDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H90O24 |
| Molecular Weight | 1123.30 g/mol |
| Exact Mass | 1122.58220373 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [5-But-2-enoyloxy-4-hydroxy-6-methyl-2-[[6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-(2-methylbutanoyloxy)-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] 3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/92144000-873d-11ee-91ea-b38645263921.jpg "2D Structure of [5-But-2-enoyloxy-4-hydroxy-6-methyl-2-[[6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-(2-methylbutanoyloxy)-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] 3-hydroxy-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.24% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.84% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.61% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.19% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.68% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.28% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.36% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.10% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.86% | 92.88% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.77% | 95.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.50% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.32% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.05% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.93% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.08% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.68% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.04% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.19% | 91.81% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.00% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.88% | 94.73% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.69% | 97.47% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.49% | 95.83% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.44% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.39% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.05% | 96.61% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.56% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.26% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.75% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Calystegia soldanella |
| PubChem | 74020962 |
| LOTUS | LTS0074990 |
| wikiData | Q104664610 |